2-(2-methylphenyl)-5,7-dipropyl-1,3-diazoniatricyclo[3.3.1.13,7]decan-6-one

C21H32N2O+2 — CID 3402510

IUPAC2-(2-methylphenyl)-5,7-dipropyl-1,3-diazoniatricyclo[3.3.1.13,7]decan-6-one
SMILESCCCC12C[NH+]3CC(CCC)(C[NH+](C1)C3c1ccccc1C)C2=O
InChIInChI=1S/C21H30N2O/c1-4-10-20-12-22-14-21(11-5-2,19(20)24)15-23(13-20)18(22)17-9-7-6-8-16(17)3/h6-9,18H,4-5,10-15H2,1-3H3/p+2
InChIKeyXHXSKYVMJXWTFR-UHFFFAOYSA-P
MW328.50 g/mol
LogP0.95
Rot. Bonds5

About 2-(2-methylphenyl)-5,7-dipropyl-1,3-diazoniatricyclo[3.3.1.13,7]decan-6-one

2-(2-methylphenyl)-5,7-dipropyl-1,3-diazoniatricyclo[3.3.1.13,7]decan-6-one (PubChem CID 3402510) has the molecular formula C21H32N2O+2 and a molecular weight of 328.50 g/mol. Its IUPAC name is 2-(2-methylphenyl)-5,7-dipropyl-1,3-diazoniatricyclo[3.3.1.13,7]decan-6-one.

Molecular Properties

Compound Name2-(2-methylphenyl)-5,7-dipropyl-1,3-diazoniatricyclo[3.3.1.13,7]decan-6-one
PubChem CID3402510
Molecular FormulaC21H32N2O+2
Molecular Weight328.50 g/mol
Exact Mass328.25
IUPAC Name2-(2-methylphenyl)-5,7-dipropyl-1,3-diazoniatricyclo[3.3.1.13,7]decan-6-one
SMILESCCCC12C[NH+]3CC(CCC)(C[NH+](C1)C3c1ccccc1C)C2=O
InChIInChI=1S/C21H30N2O/c1-4-10-20-12-22-14-21(11-5-2,19(20)24)15-23(13-20)18(22)17-9-7-6-8-16(17)3/h6-9,18H,4-5,10-15H2,1-3H3/p+2
InChIKeyXHXSKYVMJXWTFR-UHFFFAOYSA-P
XLogP0.95
TPSA25.95 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.50
LogP ≤ 50.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Related Compounds

5-methyl-2-(2-methylphenyl)-7-propyl-1,3-diazoniatricyclo[3.3.1.13,7]decan-6-one
CID 5157785
2-(2-chlorophenyl)-5,7-dipropyl-1,3-diazoniatricyclo[3.3.1.13,7]decan-6-one
CID 7718579
5-methyl-2-(2-nitrophenyl)-7-propyl-1,3-diazoniatricyclo[3.3.1.13,7]decan-6-one
CID 7335420
2-(4-nitrophenyl)-5,7-dipropyl-1,3-diazoniatricyclo[3.3.1.13,7]decan-6-one
CID 7112397
2-(2-chlorophenyl)-5,7-dipropyl-1,3-diazatricyclo[3.3.1.13,7]decan-6-one
CID 1234723
2-cyclobutyl-7-methylcyclohepta-2,4,6-trien-1-one
CID 157060822
2,2-dimethyl-3-(2-methylphenyl)cyclopentan-1-one
CID 102201716
1-ethyl-4-(2-methylphenyl)imidazolidin-2-one
CID 116981049
5-ethyl-7-methyl-2-(2-methylphenyl)-1,3-diazatricyclo[3.3.1.13,7]decan-6-one
CID 6485518
2,5-bis(2-methylphenyl)-1-propylphospholane
CID 90109691
5-(2-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 67931396
2-(2-methylphenyl)-5,7-dipropyl-1,3-diazatricyclo[3.3.1.13,7]decan-6-ol
CID 6497239

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylphenyl)-5,7-dipropyl-1,3-diazoniatricyclo[3.3.1.13,7]decan-6-one?
The IUPAC name of 2-(2-methylphenyl)-5,7-dipropyl-1,3-diazoniatricyclo[3.3.1.13,7]decan-6-one (CID 3402510) is 2-(2-methylphenyl)-5,7-dipropyl-1,3-diazoniatricyclo[3.3.1.13,7]decan-6-one.
What is the SMILES notation for 2-(2-methylphenyl)-5,7-dipropyl-1,3-diazoniatricyclo[3.3.1.13,7]decan-6-one?
The canonical SMILES for 2-(2-methylphenyl)-5,7-dipropyl-1,3-diazoniatricyclo[3.3.1.13,7]decan-6-one is CCCC12C[NH+]3CC(CCC)(C[NH+](C1)C3c1ccccc1C)C2=O.
What is the InChIKey of 2-(2-methylphenyl)-5,7-dipropyl-1,3-diazoniatricyclo[3.3.1.13,7]decan-6-one?
The InChIKey is XHXSKYVMJXWTFR-UHFFFAOYSA-P. The full InChI is InChI=1S/C21H30N2O/c1-4-10-20-12-22-14-21(11-5-2,19(20)24)15-23(13-20)18(22)17-9-7-6-8-16(17)3/h6-9,18H,4-5,10-15H2,1-3H3/p+2.
What are the key properties of 2-(2-methylphenyl)-5,7-dipropyl-1,3-diazoniatricyclo[3.3.1.13,7]decan-6-one?
2-(2-methylphenyl)-5,7-dipropyl-1,3-diazoniatricyclo[3.3.1.13,7]decan-6-one has a molecular weight of 328.50 g/mol, XLogP of 0.95, 5 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylphenyl)-5,7-dipropyl-1,3-diazoniatricyclo[3.3.1.13,7]decan-6-one is sourced from PubChem (CID 3402510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).